2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-2-ylpyrimidin-2-yl)piperazin-2-yl]ethanol

C25H24N6O3S — CID 139831473

IUPAC2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-2-ylpyrimidin-2-yl)piperazin-2-yl]ethanol
SMILESC#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(c4ncc(-c5ccccn5)cn4)C(CCO)C3)cc2c1
InChIInChI=1S/C25H24N6O3S/c1-2-18-6-7-23-19(13-18)14-24(29-23)35(33,34)30-10-11-31(21(17-30)8-12-32)25-27-15-20(16-28-25)22-5-3-4-9-26-22/h1,3-7,9,13-16,21,29,32H,8,10-12,17H2
InChIKeyQFUXTYHLSZIGFC-UHFFFAOYSA-N
MW488.57 g/mol
LogP2.26
Rot. Bonds6

About 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-2-ylpyrimidin-2-yl)piperazin-2-yl]ethanol

2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-2-ylpyrimidin-2-yl)piperazin-2-yl]ethanol (PubChem CID 139831473) has the molecular formula C25H24N6O3S and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-2-ylpyrimidin-2-yl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-2-ylpyrimidin-2-yl)piperazin-2-yl]ethanol
PubChem CID139831473
Molecular FormulaC25H24N6O3S
Molecular Weight488.57 g/mol
Exact Mass488.16
IUPAC Name2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-2-ylpyrimidin-2-yl)piperazin-2-yl]ethanol
SMILESC#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(c4ncc(-c5ccccn5)cn4)C(CCO)C3)cc2c1
InChIInChI=1S/C25H24N6O3S/c1-2-18-6-7-23-19(13-18)14-24(29-23)35(33,34)30-10-11-31(21(17-30)8-12-32)25-27-15-20(16-28-25)22-5-3-4-9-26-22/h1,3-7,9,13-16,21,29,32H,8,10-12,17H2
InChIKeyQFUXTYHLSZIGFC-UHFFFAOYSA-N
XLogP2.26
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-2-ylpyrimidin-2-yl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-2-ylpyrimidin-2-yl)piperazin-2-yl]ethanol (CID 139831473) is 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-2-ylpyrimidin-2-yl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-2-ylpyrimidin-2-yl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-2-ylpyrimidin-2-yl)piperazin-2-yl]ethanol is C#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(c4ncc(-c5ccccn5)cn4)C(CCO)C3)cc2c1.
What is the InChIKey of 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-2-ylpyrimidin-2-yl)piperazin-2-yl]ethanol?
The InChIKey is QFUXTYHLSZIGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3S/c1-2-18-6-7-23-19(13-18)14-24(29-23)35(33,34)30-10-11-31(21(17-30)8-12-32)25-27-15-20(16-28-25)22-5-3-4-9-26-22/h1,3-7,9,13-16,21,29,32H,8,10-12,17H2.
What are the key properties of 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-2-ylpyrimidin-2-yl)piperazin-2-yl]ethanol?
2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-2-ylpyrimidin-2-yl)piperazin-2-yl]ethanol has a molecular weight of 488.57 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-(5-pyridin-2-ylpyrimidin-2-yl)piperazin-2-yl]ethanol is sourced from PubChem (CID 139831473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).